Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Vertex dataset lost some pocket PDB files #24

Open
mylRalph opened this issue Sep 10, 2023 · 0 comments
Open

Vertex dataset lost some pocket PDB files #24

mylRalph opened this issue Sep 10, 2023 · 0 comments

Comments

@mylRalph
Copy link

Hi, glad to see your excellent work!
I followed your code to preprocess TOUGH-M1 and Vertex for training and evaluation with --db_preprocessing set set 0, just trying to attain the same splits used in your work. However, I encountered some problems blew:

  1. I can't find corresponding pocket PDB files in several pocket paths, e.g. DeeplyTough/STRUCTURE_DATA_DIR/Vertex/4cmt/4cmt_site_2.pdb, DeeplyTough/STRUCTURE_DATA_DIR/Vertex/4a9t/4a9t_site_2.pdb , and DeeplyTough/STRUCTURE_DATA_DIR/Vertex/4anu/4anu_site_2.pdb, etc, which resulted in invalid 23,380 pocket pairs and didn't match the number in the paper (1,461,668 positive and 102,935 negative pocket pairs, 1,564,603 pairs in total).
  2. I got 6580 structures (unmatch with your result, 6548 structures) left for training after filtering TOUGH-M1 for the evaluation of Vertex with --db_exclude_vertex set 'seqclust', but the number of pocket pairs constructed from these 6580 TOUGH-M1 structures totally accorded with your result, 710,009 pairs, which made me very confused.

I would really appreciate it if I could get your help! Looking forward to your reply!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant